GENERAL INFO

Title: 000055447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -745.734934132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0814 -1.2692 0.8869 1.8887

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3614 -101.0256 -94.8583 -9.7771 -1.5325 -1.8428

JOB |

Energies

Energy Value Units
SCF Done: -745.734964685 Eh
Zero-point correction 0.248407 Eh
Thermal correction to Energy 0.264562 Eh
Thermal correction to Enthalpy 0.265506 Eh
Thermal correction to Gibbs Free Energy 0.201907 Eh
Sum of electronic and zero-point Energies -745.486558 Eh
Sum of electronic and thermal Energies -745.470403 Eh
Sum of electronic and thermal Enthalpies -745.469458 Eh
Sum of electronic and thermal Free Energies -745.533058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0758 1.3472 0.7706 1.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8817 -100.6645 -95.3014 -9.7965 2.1127 2.4761

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